1-benzyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 766573
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCCNCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNCCC1)Cc1c2C(=O)CCCc2n(c1C)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-17-19(15-22(28)25-13-6-11-24-12-14-25)23-20(9-5-10-21(23)27)26(17)16-18-7-3-2-4-8-18/h2-4,7-8,24H,5-6,9-16H2,1H3
• InChIKey: GQFQPDBTBMMTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-benzyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one
• 别名: 1-benzyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74481267
• LogD (pH = 7.4): 0.92139536
• Log P: 2.0750022
• 摩尔折射率: 112.32 cm^3
• 极化性: 42.741947 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.26
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4